#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011732.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011732 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 47 _journal_page_last 48 _publ_section_title ; Bis-[3,6-bis(6-methyl-2-pyridyl)pyridazine-\k^2^N^2^,N^3^]chlorocopper(II) perchlorate ; loop_ _publ_author_name 'Choi, Ki-Young' 'Sung, Nack-Do' 'Yun, Ki-Seob' 'Park, Young-Soo' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _chemical_formula_moiety 'C32 H28 Cl Cu N8 + , Cl O4 -' _chemical_formula_sum 'C32 H28 Cl2 Cu N8 O4' _chemical_formula_iupac '[Cu (C16 H14 N4)2 Cl] , Cl O4' _chemical_formula_weight 723.06 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3928(18) _cell_length_b 14.1176(11) _cell_length_c 15.7262(16) _cell_angle_alpha 92.439(8) _cell_angle_beta 96.573(14) _cell_angle_gamma 104.249(11) _cell_volume 1576.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.524 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu -.01526(9) .91042(4) .27180(4) .0395(2) Uani d . 1 . . Cu Cl1 .2838(2) .90723(11) .32656(9) .0629(4) Uani d . 1 . . Cl N1 -.5880(6) .6905(3) .5378(3) .0506(11) Uani d . 1 . . N N2 -.3221(6) .8009(3) .3762(2) .0409(9) Uani d . 1 . . N N3 -.2151(5) .8878(3) .3604(2) .0367(9) Uani d . 1 . . N N4 .0241(6) 1.0495(3) .3231(2) .0399(9) Uani d . 1 . . N N5 -.0771(5) .7750(3) .2113(2) .0382(9) Uani d . 1 . . N N6 -.1245(5) .9401(3) .1529(2) .0385(9) Uani d . 1 . . N N7 -.1575(6) 1.0272(3) .1356(2) .0415(10) Uani d . 1 . . N N8 -.3086(5) 1.1505(3) -.0428(2) .0418(10) Uani d . 1 . . N C1 -.7454(9) .5994(5) .6468(4) .081(2) Uani d . 1 . . C HC1A -.8193 .5347 .6538 .121 Uiso calc R 1 . . H HC1B -.8174 .6461 .6561 .121 Uiso calc R 1 . . H HC1C -.6334 .6145 .6875 .121 Uiso calc R 1 . . H C2 -.6922(7) .6040(4) .5572(4) .0554(14) Uani d . 1 . . C C3 -.7405(9) .5222(5) .4987(4) .0682(17) Uani d . 1 . . C HC3 -.8122 .4628 .5134 .082 Uiso calc R 1 . . H C4 -.6816(8) .5302(4) .4199(4) .0649(16) Uani d . 1 . . C HC4 -.7152 .4764 .3799 .078 Uiso calc R 1 . . H C5 -.5720(7) .6182(4) .3991(3) .0510(13) Uani d . 1 . . C HC5 -.5290 .6247 .3458 .061 Uiso calc R 1 . . H C6 -.5287(7) .6958(4) .4599(3) .0446(12) Uani d . 1 . . C C7 -.4147(7) .7943(3) .4451(3) .0392(11) Uani d . 1 . . C C8 -.4004(7) .8763(4) .5011(3) .0453(12) Uani d . 1 . . C HC8 -.4620 .8703 .5497 .054 Uiso calc R 1 . . H C9 -.2963(7) .9638(4) .4837(3) .0428(12) Uani d . 1 . . C HC9 -.2861 1.0196 .5193 .051 Uiso calc R 1 . . H C10 -.2036(6) .9688(3) .4106(3) .0376(11) Uani d . 1 . . C C11 -.0826(7) 1.0597(3) .3853(3) .0409(11) Uani d . 1 . . C C12 -.0760(8) 1.1501(4) .4248(4) .0568(15) Uani d . 1 . . C HC12 -.1506 1.1558 .4676 .068 Uiso calc R 1 . . H C13 .0438(9) 1.2314(4) .3990(4) .0712(18) Uani d . 1 . . C HC13 .0498 1.2932 .4240 .085 Uiso calc R 1 . . H C14 .1542(9) 1.2219(4) .3368(4) .0633(16) Uani d . 1 . . C HC14 .2356 1.2769 .3195 .076 Uiso calc R 1 . . H C15 .1440(8) 1.1293(4) .2997(3) .0504(13) Uani d . 1 . . C C16 .2691(9) 1.1184(4) .2339(4) .0723(18) Uani d . 1 . . C H16A .2459 1.0504 .2149 .108 Uiso calc R 1 . . H H16B .3982 1.1426 .2586 .108 Uiso calc R 1 . . H H16C .2438 1.1551 .1860 .108 Uiso calc R 1 . . H C17 -.0121(9) .6899(4) .3402(3) .0664(17) Uani d . 1 . . C H17A -.0036 .7533 .3674 .100 Uiso calc R 1 . . H H17B .1063 .6735 .3525 .100 Uiso calc R 1 . . H H17C -.1088 .6419 .3617 .100 Uiso calc R 1 . . H C18 -.0590(7) .6915(4) .2452(3) .0445(12) Uani d . 1 . . C C19 -.0801(8) .6068(4) .1920(4) .0566(15) Uani d . 1 . . C HC19 -.0660 .5496 .2160 .068 Uiso calc R 1 . . H C20 -.1211(8) .6070(4) .1055(4) .0591(15) Uani d . 1 . . C HC20 -.1322 .5508 .0702 .071 Uiso calc R 1 . . H C21 -.1459(7) .6918(4) .0707(3) .0510(13) Uani d . 1 . . C HC21 -.1766 .6934 .0118 .061 Uiso calc R 1 . . H C22 -.1241(6) .7738(3) .1250(3) .0373(11) Uani d . 1 . . C C23 -.1580(6) .8657(3) .0930(3) .0335(10) Uani d . 1 . . C C24 -.2265(7) .8769(3) .0084(3) .0403(11) Uani d . 1 . . C HC24 -.2484 .8259 -.0339 .048 Uiso calc R 1 . . H C25 -.2600(6) .9646(3) -.0102(3) .0417(11) Uani d . 1 . . C HC25 -.3057 .9749 -.0657 .050 Uiso calc R 1 . . H C26 -.2243(6) 1.0397(3) .0559(3) .0376(11) Uani d . 1 . . C C27 -.2599(6) 1.1370(3) .0401(3) .0397(11) Uani d . 1 . . C C28 -.2464(8) 1.2068(4) .1057(4) .0598(15) Uani d . 1 . . C HC28 -.2123 1.1949 .1622 .072 Uiso calc R 1 . . H C29 -.2845(9) 1.2949(4) .0861(4) .0699(17) Uani d . 1 . . C HC29 -.2753 1.3437 .1292 .084 Uiso calc R 1 . . H C30 -.3361(8) 1.3091(4) .0019(4) .0601(15) Uani d . 1 . . C HC30 -.3649 1.3674 -.0125 .072 Uiso calc R 1 . . H C31 -.3455(7) 1.2361(4) -.0619(3) .0465(13) Uani d . 1 . . C C32 -.3994(8) 1.2492(4) -.1552(3) .0579(15) Uani d . 1 . . C H32A -.4225 1.3128 -.1608 .087 Uiso calc R 1 . . H H32B -.5113 1.1997 -.1773 .087 Uiso calc R 1 . . H H32C -.2989 1.2434 -.1871 .087 Uiso calc R 1 . . H Cl2 .2736(3) .42687(12) .16774(10) .0739(5) Uani d D 1 . . Cl O1 .332(3) .3423(9) .1464(6) .078(4) Uiso d PDU .54(3) A 1 O O1' .239(3) .3212(8) .1428(6) .065(5) Uiso d PDU .46(3) A 2 O O2 .1330(9) .4159(4) .2270(4) .126(2) Uani d D 1 . . O O3 .4353(10) .4847(6) .2123(5) .178(3) Uani d D 1 . . O O4 .2007(10) .4683(4) .0971(3) .122(2) Uani d D 1 . . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu .0486(4) .0422(4) .0309(3) .0176(3) .0045(3) .0043(2) Cl1 .0584(9) .0857(11) .0490(8) .0379(8) -.0097(7) -.0177(7) N1 .050(3) .061(3) .046(3) .018(2) .011(2) .012(2) N2 .047(2) .041(2) .036(2) .013(2) .0082(19) .0026(18) N3 .042(2) .040(2) .032(2) .0169(19) .0065(17) .0003(17) N4 .048(2) .041(2) .030(2) .0121(19) -.0022(18) .0050(17) N5 .039(2) .039(2) .041(2) .0161(18) .0104(18) .0073(18) N6 .046(2) .037(2) .033(2) .0115(18) .0050(18) .0040(17) N7 .053(3) .037(2) .035(2) .0152(19) .0010(19) .0044(18) N8 .040(2) .049(2) .040(2) .0151(19) .0085(18) .0145(19) C1 .081(5) .097(5) .071(4) .022(4) .030(4) .039(4) C2 .046(3) .065(4) .060(4) .018(3) .011(3) .022(3) C3 .062(4) .057(4) .084(5) .008(3) .013(3) .020(3) C4 .067(4) .051(4) .073(4) .009(3) .004(3) .003(3) C5 .054(3) .048(3) .052(3) .014(3) .005(3) .006(3) C6 .043(3) .053(3) .042(3) .019(2) .005(2) .009(2) C7 .041(3) .041(3) .038(3) .018(2) -.001(2) .004(2) C8 .046(3) .060(3) .033(3) .020(3) .007(2) -.004(2) C9 .046(3) .052(3) .033(3) .021(3) .001(2) -.008(2) C10 .033(3) .043(3) .039(3) .018(2) -.002(2) .000(2) C11 .043(3) .042(3) .039(3) .017(2) -.004(2) .000(2) C12 .056(4) .043(3) .073(4) .019(3) .003(3) -.008(3) C13 .083(5) .042(3) .086(5) .019(3) -.005(4) -.007(3) C14 .076(4) .043(3) .062(4) .001(3) -.003(3) .018(3) C15 .055(3) .052(3) .040(3) .008(3) -.002(2) .012(2) C16 .083(5) .066(4) .058(4) -.003(3) .014(3) .011(3) C17 .094(5) .068(4) .053(3) .043(4) .018(3) .021(3) C18 .045(3) .044(3) .053(3) .021(2) .016(2) .014(2) C19 .068(4) .041(3) .067(4) .019(3) .019(3) .018(3) C20 .072(4) .042(3) .064(4) .015(3) .013(3) -.004(3) C21 .061(4) .041(3) .050(3) .010(3) .009(3) .002(2) C22 .032(3) .039(3) .041(3) .008(2) .008(2) .005(2) C23 .029(2) .040(3) .031(2) .006(2) .0065(19) .001(2) C24 .045(3) .043(3) .032(2) .010(2) .004(2) -.001(2) C25 .039(3) .052(3) .033(3) .012(2) .001(2) .005(2) C26 .035(3) .042(3) .038(3) .010(2) .009(2) .009(2) C27 .037(3) .046(3) .038(3) .012(2) .006(2) .009(2) C28 .079(4) .056(3) .046(3) .025(3) -.006(3) .003(3) C29 .097(5) .054(4) .058(4) .026(3) -.007(3) -.005(3) C30 .070(4) .044(3) .070(4) .022(3) .004(3) .014(3) C31 .037(3) .053(3) .053(3) .014(2) .011(2) .020(3) C32 .064(4) .069(4) .053(3) .031(3) .020(3) .029(3) Cl2 .1064(14) .0671(10) .0546(9) .0401(10) -.0028(9) .0029(8) O2 .168(6) .141(5) .101(4) .078(4) .056(4) .024(4) O3 .134(6) .212(8) .155(6) .021(5) -.044(5) -.045(6) O4 .211(7) .095(4) .073(3) .070(4) -.002(4) .020(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu N5 . 2.021(4) y Cu N4 . 2.030(4) y Cu N6 . 2.052(4) y Cu N3 . 2.122(4) y Cu Cl1 . 2.2912(16) y N1 C2 . 1.342(7) ? N1 C6 . 1.348(6) ? N2 N3 . 1.337(5) ? N2 C7 . 1.341(6) ? N3 C10 . 1.341(5) ? N4 C15 . 1.345(6) ? N4 C11 . 1.350(6) ? N5 C18 . 1.344(6) ? N5 C22 . 1.361(6) ? N6 C23 . 1.336(5) ? N6 N7 . 1.344(5) ? N7 C26 . 1.328(6) ? N8 C31 . 1.341(6) ? N8 C27 . 1.346(6) ? C1 C2 . 1.505(8) ? C2 C3 . 1.392(8) ? C3 C4 . 1.361(8) ? C4 C5 . 1.381(7) ? C5 C6 . 1.373(7) ? C6 C7 . 1.482(7) ? C7 C8 . 1.399(6) ? C8 C9 . 1.342(7) ? C9 C10 . 1.400(6) ? C10 C11 . 1.472(7) ? C11 C12 . 1.383(7) ? C12 C13 . 1.374(8) ? C13 C14 . 1.366(8) ? C14 C15 . 1.388(7) ? C15 C16 . 1.492(8) ? C17 C18 . 1.497(7) ? C18 C19 . 1.395(7) ? C19 C20 . 1.360(7) ? C20 C21 . 1.381(7) ? C21 C22 . 1.374(6) ? C22 C23 . 1.478(6) ? C23 C24 . 1.398(6) ? C24 C25 . 1.358(6) ? C25 C26 . 1.407(6) ? C26 C27 . 1.488(6) ? C27 C28 . 1.373(7) ? C28 C29 . 1.381(7) ? C29 C30 . 1.373(8) ? C30 C31 . 1.390(7) ? C31 C32 . 1.508(7) ? Cl2 O3 . 1.366(6) ? Cl2 O4 . 1.393(5) ? Cl2 O1 . 1.405(8) ? Cl2 O2 . 1.459(5) ? Cl2 O1' . 1.478(9) ? _cod_database_code 2011732